(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol

C21H42N2O — CID 139771507

IUPAC(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol
SMILESCCCCC/C=C\C/C=C\CCCCCC(O)CCNCCCN
InChIInChI=1S/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)17-20-23-19-15-18-22/h6-7,9-10,21,23-24H,2-5,8,11-20,22H2,1H3/b7-6-,10-9-
InChIKeyQAXORIQBJGKAGA-HZJYTTRNSA-N
MW338.58 g/mol
LogP4.71
Rot. Bonds18

About (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol

(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol (PubChem CID 139771507) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol.

Molecular Properties

Compound Name(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol
PubChem CID139771507
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol
SMILESCCCCC/C=C\C/C=C\CCCCCC(O)CCNCCCN
InChIInChI=1S/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)17-20-23-19-15-18-22/h6-7,9-10,21,23-24H,2-5,8,11-20,22H2,1H3/b7-6-,10-9-
InChIKeyQAXORIQBJGKAGA-HZJYTTRNSA-N
XLogP4.71
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol?
The IUPAC name of (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol (CID 139771507) is (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol.
What is the SMILES notation for (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol?
The canonical SMILES for (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol is CCCCC/C=C\C/C=C\CCCCCC(O)CCNCCCN.
What is the InChIKey of (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol?
The InChIKey is QAXORIQBJGKAGA-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)17-20-23-19-15-18-22/h6-7,9-10,21,23-24H,2-5,8,11-20,22H2,1H3/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol?
(9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol has a molecular weight of 338.58 g/mol, XLogP of 4.71, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-1-(3-aminopropylamino)octadeca-9,12-dien-3-ol is sourced from PubChem (CID 139771507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).